cyclohex-3-en-1-ylmethyl methanesulfonate

C8H14O3S — CID 58069756

IUPACcyclohex-3-en-1-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC=CCC1
InChIInChI=1S/C8H14O3S/c1-12(9,10)11-7-8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3
InChIKeyDRPKJZBPDGBVJF-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.32
Rot. Bonds3

About cyclohex-3-en-1-ylmethyl methanesulfonate

cyclohex-3-en-1-ylmethyl methanesulfonate (PubChem CID 58069756) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl methanesulfonate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl methanesulfonate
PubChem CID58069756
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namecyclohex-3-en-1-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC=CCC1
InChIInChI=1S/C8H14O3S/c1-12(9,10)11-7-8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3
InChIKeyDRPKJZBPDGBVJF-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl methanesulfonate?
The IUPAC name of cyclohex-3-en-1-ylmethyl methanesulfonate (CID 58069756) is cyclohex-3-en-1-ylmethyl methanesulfonate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl methanesulfonate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl methanesulfonate is CS(=O)(=O)OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl methanesulfonate?
The InChIKey is DRPKJZBPDGBVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-12(9,10)11-7-8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3.
What are the key properties of cyclohex-3-en-1-ylmethyl methanesulfonate?
cyclohex-3-en-1-ylmethyl methanesulfonate has a molecular weight of 190.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl methanesulfonate is sourced from PubChem (CID 58069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).